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Mg3Ti(CrN2)4

Alexandria ALEX

Alex-ID: agm050415761 · 空间群: R-3m (#166)

基础信息

化学式
Mg3Ti(CrN2)4
Alex-ID
agm050415761
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
148.82
ų
晶胞参数 a
5.9357
Å
晶胞参数 b
5.9357
Å
晶胞参数 c
5.9357
Å
α 角
60.28
°
β 角
60.28
°
γ 角
60.28
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Ti(CrN2)4
Mg
3.00 · 18.8%
Ti
1.00 · 6.3%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0703
eV/atom
形成能
-0.9416
eV/atom
校正后总能量
-129.8580
eV
原始总能量
-129.8580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.1129
总磁矩
9.1611
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

MgTi2N3 MgCrN2 CrN

计算时间

2024-08-08 02:50:48.111640

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050415761).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm050415761
data_agm050415761
_cell_length_a     5.93570
_cell_length_b     5.93570
_cell_length_c     5.93570
_cell_angle_alpha  60.28267
_cell_angle_beta   60.28267
_cell_angle_gamma  60.28267
_cell_volume       148.82282
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74877 0.23874 0.74877 1.00000
  N2 N 0.74877 0.74877 0.23874 1.00000
  N3 N 0.75842 0.75842 0.75842 1.00000
  N4 N 0.23874 0.74877 0.74877 1.00000
  N5 N 0.76126 0.25123 0.25123 1.00000
  N6 N 0.24158 0.24158 0.24158 1.00000
  N7 N 0.25123 0.25123 0.76126 1.00000
  N8 N 0.25123 0.76126 0.25123 1.00000
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